methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate

C22H29FN4O4 — CID 67401247

IUPACmethyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)cc(OCC)c1F
InChIInChI=1S/C22H29FN4O4/c1-4-30-18-10-15(11-19(21(18)23)31-5-2)14-27-8-6-16(7-9-27)26-20-13-24-17(12-25-20)22(28)29-3/h10-13,16H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyHAEOCXWXUZOCRH-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.28
Rot. Bonds9

About methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate

methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate (PubChem CID 67401247) has the molecular formula C22H29FN4O4 and a molecular weight of 432.50 g/mol. Its IUPAC name is methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
PubChem CID67401247
Molecular FormulaC22H29FN4O4
Molecular Weight432.50 g/mol
Exact Mass432.22
IUPAC Namemethyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
SMILESCCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)cc(OCC)c1F
InChIInChI=1S/C22H29FN4O4/c1-4-30-18-10-15(11-19(21(18)23)31-5-2)14-27-8-6-16(7-9-27)26-20-13-24-17(12-25-20)22(28)29-3/h10-13,16H,4-9,14H2,1-3H3,(H,25,26)
InChIKeyHAEOCXWXUZOCRH-UHFFFAOYSA-N
XLogP3.28
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67400938
methyl 5-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate
CID 67402144
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-methylsulfonylpyridin-2-amine
CID 67400612
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073
methyl 6-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxylate
CID 24855171
methyl 2-chloro-6-[[1-[(8-ethoxy-2,2-dimethylchromen-6-yl)methyl]piperidin-4-yl]amino]pyrimidine-4-carboxylate
CID 87286686
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-7-carboxylate
CID 68700460
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5,5,7,7-tetramethylfuro[3,4-d]pyrimidin-2-amine
CID 68782738
8-chloro-N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400120
methyl 5-[(3-methoxycyclopentyl)amino]pyrazine-2-carboxylate
CID 114118099
5-bromo-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyridin-2-amine
CID 24855078

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate (CID 67401247) is methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate is CCOc1cc(CN2CCC(Nc3cnc(C(=O)OC)cn3)CC2)cc(OCC)c1F.
What is the InChIKey of methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
The InChIKey is HAEOCXWXUZOCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O4/c1-4-30-18-10-15(11-19(21(18)23)31-5-2)14-27-8-6-16(7-9-27)26-20-13-24-17(12-25-20)22(28)29-3/h10-13,16H,4-9,14H2,1-3H3,(H,25,26).
What are the key properties of methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate?
methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrazine-2-carboxylate is sourced from PubChem (CID 67401247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).